4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile

C16H14F2N2O — CID 107902757

IUPAC4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile
SMILESCNCc1cc(F)cc(OCc2cc(F)ccc2C#N)c1
InChIInChI=1S/C16H14F2N2O/c1-20-9-11-4-15(18)7-16(5-11)21-10-13-6-14(17)3-2-12(13)8-19/h2-7,20H,9-10H2,1H3
InChIKeyCXSIOLFWMFMPLS-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.13
Rot. Bonds5

About 4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile

4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile (PubChem CID 107902757) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile
PubChem CID107902757
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile
SMILESCNCc1cc(F)cc(OCc2cc(F)ccc2C#N)c1
InChIInChI=1S/C16H14F2N2O/c1-20-9-11-4-15(18)7-16(5-11)21-10-13-6-14(17)3-2-12(13)8-19/h2-7,20H,9-10H2,1H3
InChIKeyCXSIOLFWMFMPLS-UHFFFAOYSA-N
XLogP3.13
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-fluoro-5-[(4-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 114345853
2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107902677
2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 103577959
4-fluoro-2-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107902742
4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107902701
2-[(4-chlorophenoxy)methyl]-4-fluorobenzonitrile
CID 103759928
2-[[4-(1-aminoethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107902665
4-fluoro-2-(pyridin-3-yloxymethyl)benzonitrile
CID 114014859
4-fluoro-2-[(3-iodophenoxy)methyl]benzonitrile
CID 114014305
4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile
CID 107906027
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903218

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile (CID 107902757) is 4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile is CNCc1cc(F)cc(OCc2cc(F)ccc2C#N)c1.
What is the InChIKey of 4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The InChIKey is CXSIOLFWMFMPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O/c1-20-9-11-4-15(18)7-16(5-11)21-10-13-6-14(17)3-2-12(13)8-19/h2-7,20H,9-10H2,1H3.
What are the key properties of 4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile?
4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile has a molecular weight of 288.30 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 107902757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).